3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(thiophen-2-ylmethyl)piperidine

• ChemBase ID: 668018
• Molecular Formular: C19H20FN3S
• Molecular Mass: 341.4456032
• Monoisotopic Mass: 341.13619688
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(Cc2sccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C19H20FN3S/c20-16-7-5-14(6-8-16)18-11-21-22-19(18)15-3-1-9-23(12-15)13-17-4-2-10-24-17/h2,4-8,10-11,15H,1,3,9,12-13H2,(H,21,22)
• InChIKey: IBLUXRRYMPKSIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(thiophen-2-ylmethyl)piperidine
• IUPAC Traditional name: 3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine
• Synonyms: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(2-thienylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.445272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.69488245
• LogD (pH = 7.4): 1.9910879
• Log P: 4.0764284
• Molar Refractivity: 97.1719 cm^3
• Polarizability: 37.741737 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.24
• LOG S: -5.15
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4